(6aR,7R,10aR)-4-[(2Z,4Z)-5-fluorohepta-2,4-dien-4-yl]-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol

C30H39FN4O2 — CID 135132059

IUPAC(6aR,7R,10aR)-4-[(2Z,4Z)-5-fluorohepta-2,4-dien-4-yl]-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol
SMILESC/C=C\C(=C(\F)CC)c1nc(-c2ccnc(N3CCOCC3)c2)nc2c1CC[C@@H]1[C@@H](C)C(O)CC[C@@]21C
InChIInChI=1S/C30H39FN4O2/c1-5-7-21(24(31)6-2)27-22-8-9-23-19(3)25(36)10-12-30(23,4)28(22)34-29(33-27)20-11-13-32-26(18-20)35-14-16-37-17-15-35/h5,7,11,13,18-19,23,25,36H,6,8-10,12,14-17H2,1-4H3/b7-5-,24-21-/t19-,23-,25?,30-/m1/s1
InChIKeyTWELHPOSXOEFDS-SZVBJUAKSA-N
MW506.67 g/mol
LogP5.65
Rot. Bonds5

About (6aR,7R,10aR)-4-[(2Z,4Z)-5-fluorohepta-2,4-dien-4-yl]-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol

(6aR,7R,10aR)-4-[(2Z,4Z)-5-fluorohepta-2,4-dien-4-yl]-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol (PubChem CID 135132059) has the molecular formula C30H39FN4O2 and a molecular weight of 506.67 g/mol. Its IUPAC name is (6aR,7R,10aR)-4-[(2Z,4Z)-5-fluorohepta-2,4-dien-4-yl]-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol.

Molecular Properties

Compound Name(6aR,7R,10aR)-4-[(2Z,4Z)-5-fluorohepta-2,4-dien-4-yl]-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol
PubChem CID135132059
Molecular FormulaC30H39FN4O2
Molecular Weight506.67 g/mol
Exact Mass506.31
IUPAC Name(6aR,7R,10aR)-4-[(2Z,4Z)-5-fluorohepta-2,4-dien-4-yl]-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol
SMILESC/C=C\C(=C(\F)CC)c1nc(-c2ccnc(N3CCOCC3)c2)nc2c1CC[C@@H]1[C@@H](C)C(O)CC[C@@]21C
InChIInChI=1S/C30H39FN4O2/c1-5-7-21(24(31)6-2)27-22-8-9-23-19(3)25(36)10-12-30(23,4)28(22)34-29(33-27)20-11-13-32-26(18-20)35-14-16-37-17-15-35/h5,7,11,13,18-19,23,25,36H,6,8-10,12,14-17H2,1-4H3/b7-5-,24-21-/t19-,23-,25?,30-/m1/s1
InChIKeyTWELHPOSXOEFDS-SZVBJUAKSA-N
XLogP5.65
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (6aR,7R,10aR)-4-[(2Z,4Z)-5-fluorohepta-2,4-dien-4-yl]-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol with MolForge

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Launch Full Analysis

Related Compounds

(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-(2-morpholin-4-yl-4-pyridinyl)spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
CID 146539779
(6aR,7R,10aR)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 135132032
CID 161091880
CID 161091880
(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
4-(2-morpholin-4-yl-4-pyridinyl)-N-phenylpyrimidin-2-amine
CID 71458570
4-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]morpholine
CID 53133392
(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 153375688
(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(1-methylpyrazol-4-yl)-2-(2-morpholin-4-yl-4-pyridinyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
CID 159187047
4-[4-(2-methoxyphenyl)-2-pyridinyl]morpholine
CID 134375667
4-[4-(5-ethyl-1H-indazol-3-yl)-2-pyridinyl]morpholine
CID 123590663
N-methyl-2-morpholin-4-ylpyridin-4-amine
CID 68914812
N-[2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethyl]acetamide
CID 135131437

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aR)-4-[(2Z,4Z)-5-fluorohepta-2,4-dien-4-yl]-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol?
The IUPAC name of (6aR,7R,10aR)-4-[(2Z,4Z)-5-fluorohepta-2,4-dien-4-yl]-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol (CID 135132059) is (6aR,7R,10aR)-4-[(2Z,4Z)-5-fluorohepta-2,4-dien-4-yl]-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol.
What is the SMILES notation for (6aR,7R,10aR)-4-[(2Z,4Z)-5-fluorohepta-2,4-dien-4-yl]-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol?
The canonical SMILES for (6aR,7R,10aR)-4-[(2Z,4Z)-5-fluorohepta-2,4-dien-4-yl]-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol is C/C=C\C(=C(\F)CC)c1nc(-c2ccnc(N3CCOCC3)c2)nc2c1CC[C@@H]1[C@@H](C)C(O)CC[C@@]21C.
What is the InChIKey of (6aR,7R,10aR)-4-[(2Z,4Z)-5-fluorohepta-2,4-dien-4-yl]-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol?
The InChIKey is TWELHPOSXOEFDS-SZVBJUAKSA-N. The full InChI is InChI=1S/C30H39FN4O2/c1-5-7-21(24(31)6-2)27-22-8-9-23-19(3)25(36)10-12-30(23,4)28(22)34-29(33-27)20-11-13-32-26(18-20)35-14-16-37-17-15-35/h5,7,11,13,18-19,23,25,36H,6,8-10,12,14-17H2,1-4H3/b7-5-,24-21-/t19-,23-,25?,30-/m1/s1.
What are the key properties of (6aR,7R,10aR)-4-[(2Z,4Z)-5-fluorohepta-2,4-dien-4-yl]-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol?
(6aR,7R,10aR)-4-[(2Z,4Z)-5-fluorohepta-2,4-dien-4-yl]-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol has a molecular weight of 506.67 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aR)-4-[(2Z,4Z)-5-fluorohepta-2,4-dien-4-yl]-7,10a-dimethyl-2-(2-morpholin-4-yl-4-pyridinyl)-6,6a,7,8,9,10-hexahydro-5H-benzo[h]quinazolin-8-ol is sourced from PubChem (CID 135132059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).