(6aR,7R,11aR)-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7,11a-dimethyl-2-quinolin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-4-carboxamide

C27H26N6O3 — CID 137293856

IUPAC(6aR,7R,11aR)-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7,11a-dimethyl-2-quinolin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-4-carboxamide
SMILESC/C(=N/O)NC(=O)c1nc(-c2ccnc3ccccc23)nc2c1CC[C@@H]1[C@@H](C)c3oncc3C[C@@]21C
InChIInChI=1S/C27H26N6O3/c1-14-20-9-8-19-22(26(34)30-15(2)33-35)31-25(18-10-11-28-21-7-5-4-6-17(18)21)32-24(19)27(20,3)12-16-13-29-36-23(14)16/h4-7,10-11,13-14,20,35H,8-9,12H2,1-3H3,(H,30,33,34)/t14-,20-,27-/m1/s1
InChIKeyZHWYQRBKEJPWHK-FJXHSAOVSA-N
MW482.54 g/mol
LogP4.40
Rot. Bonds2

About (6aR,7R,11aR)-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7,11a-dimethyl-2-quinolin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-4-carboxamide

(6aR,7R,11aR)-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7,11a-dimethyl-2-quinolin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-4-carboxamide (PubChem CID 137293856) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is (6aR,7R,11aR)-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7,11a-dimethyl-2-quinolin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-4-carboxamide.

Molecular Properties

Compound Name(6aR,7R,11aR)-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7,11a-dimethyl-2-quinolin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-4-carboxamide
PubChem CID137293856
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name(6aR,7R,11aR)-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7,11a-dimethyl-2-quinolin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-4-carboxamide
SMILESC/C(=N/O)NC(=O)c1nc(-c2ccnc3ccccc23)nc2c1CC[C@@H]1[C@@H](C)c3oncc3C[C@@]21C
InChIInChI=1S/C27H26N6O3/c1-14-20-9-8-19-22(26(34)30-15(2)33-35)31-25(18-10-11-28-21-7-5-4-6-17(18)21)32-24(19)27(20,3)12-16-13-29-36-23(14)16/h4-7,10-11,13-14,20,35H,8-9,12H2,1-3H3,(H,30,33,34)/t14-,20-,27-/m1/s1
InChIKeyZHWYQRBKEJPWHK-FJXHSAOVSA-N
XLogP4.40
TPSA126.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6aR,7R,11aR)-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7,11a-dimethyl-2-quinolin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-4-carboxamide with MolForge

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Related Compounds

(6aR,7R,11aR)-7,11a-dimethyl-4-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine
CID 135132151
ethyl 3-[4-[(6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-yl]-2-pyridinyl]propanoate
CID 135131735
(6aR,7R,11aR)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 153485451
(6aR,7R,11aR)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 135132003
(6aR,7R,10aR)-4-cyclopropyl-7,10a-dimethyl-2-quinolin-4-yl-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol
CID 146542061
(6aR,7R,10aR)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-4-(1,3-thiazol-2-yl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol
CID 153485605
4-[(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazol-1-yl]benzoic acid
CID 158043327
(6aS,7R,11aR)-7-(cyclopropylmethyl)-4-(2-fluorophenyl)-7,11a-dimethyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,10-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-9-[(N-methylanilino)methylidene]-2-quinolin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-7-prop-2-enyl-2-quinolin-4-yl-5,6,6a,11-tetrahydro-[1,2]benzoxazolo[6,5-h]quinazoline
CID 165029742
CID 159203723
CID 159203723
(6aS,7S,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 153485662
(1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-1,11-dimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile
CID 135132149
(5aR,6R,10aR)-3-(cyclobutylmethyl)-6,10a-dimethyl-2-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
CID 157053822

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,11aR)-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7,11a-dimethyl-2-quinolin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-4-carboxamide?
The IUPAC name of (6aR,7R,11aR)-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7,11a-dimethyl-2-quinolin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-4-carboxamide (CID 137293856) is (6aR,7R,11aR)-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7,11a-dimethyl-2-quinolin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-4-carboxamide.
What is the SMILES notation for (6aR,7R,11aR)-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7,11a-dimethyl-2-quinolin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-4-carboxamide?
The canonical SMILES for (6aR,7R,11aR)-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7,11a-dimethyl-2-quinolin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-4-carboxamide is C/C(=N/O)NC(=O)c1nc(-c2ccnc3ccccc23)nc2c1CC[C@@H]1[C@@H](C)c3oncc3C[C@@]21C.
What is the InChIKey of (6aR,7R,11aR)-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7,11a-dimethyl-2-quinolin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-4-carboxamide?
The InChIKey is ZHWYQRBKEJPWHK-FJXHSAOVSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-14-20-9-8-19-22(26(34)30-15(2)33-35)31-25(18-10-11-28-21-7-5-4-6-17(18)21)32-24(19)27(20,3)12-16-13-29-36-23(14)16/h4-7,10-11,13-14,20,35H,8-9,12H2,1-3H3,(H,30,33,34)/t14-,20-,27-/m1/s1.
What are the key properties of (6aR,7R,11aR)-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7,11a-dimethyl-2-quinolin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-4-carboxamide?
(6aR,7R,11aR)-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7,11a-dimethyl-2-quinolin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-4-carboxamide has a molecular weight of 482.54 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,11aR)-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-7,11a-dimethyl-2-quinolin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline-4-carboxamide is sourced from PubChem (CID 137293856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).