CID 165020744

C81H125F3N12O3 — CID 165020744

IUPAC—
SMILESCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)CC(C#N)=C(O)[C@H](C)[C@H]2CC3)ccn1.Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)ccn1.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H]
InChIInChI=1S/2C27H25FN4O.C27H23FN4O.26H2/c1-15-12-17(10-11-29-15)26-31-23(19-6-4-5-7-22(19)28)20-8-9-21-16(2)24-18(14-30-33-24)13-27(21,3)25(20)32-26;2*1-15-12-17(10-11-30-15)26-31-23(19-6-4-5-7-22(19)28)20-8-9-21-16(2)24(33)18(14-29)13-27(21,3)25(20)32-26;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-7,10-12,14,16,21H,8-9,13H2,1-3H3;4-7,10-12,16,21,33H,8-9,13H2,1-3H3;4-7,10-13,16,21H,8-9H2,1-3H3;26*1H/t3*16-,21-,27-;;;;;;;;;;;;;;;;;;;;;;;;;;/m111........................../s1/i;;;25*1+2T;1+2
InChIKeyLCTRLJIZCUMADW-VPOHARCNSA-N
MW1474.38 g/mol
LogP23.21
Rot. Bonds6

About CID 165020744

CID 165020744 (PubChem CID 165020744) has the molecular formula C81H125F3N12O3 and a molecular weight of 1474.38 g/mol.

Molecular Properties

Compound NameCID 165020744
PubChem CID165020744
Molecular FormulaC81H125F3N12O3
Molecular Weight1474.38 g/mol
Exact Mass1473.41
IUPAC Name—
SMILESCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)CC(C#N)=C(O)[C@H](C)[C@H]2CC3)ccn1.Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)ccn1.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H]
InChIInChI=1S/2C27H25FN4O.C27H23FN4O.26H2/c1-15-12-17(10-11-29-15)26-31-23(19-6-4-5-7-22(19)28)20-8-9-21-16(2)24-18(14-30-33-24)13-27(21,3)25(20)32-26;2*1-15-12-17(10-11-30-15)26-31-23(19-6-4-5-7-22(19)28)20-8-9-21-16(2)24(33)18(14-29)13-27(21,3)25(20)32-26;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-7,10-12,14,16,21H,8-9,13H2,1-3H3;4-7,10-12,16,21,33H,8-9,13H2,1-3H3;4-7,10-13,16,21H,8-9H2,1-3H3;26*1H/t3*16-,21-,27-;;;;;;;;;;;;;;;;;;;;;;;;;;/m111........................../s1/i;;;25*1+2T;1+2
InChIKeyLCTRLJIZCUMADW-VPOHARCNSA-N
XLogP23.21
TPSA226.92 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001474.38
LogP ≤ 523.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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Related Compounds

(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502866
(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
3-[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid
CID 135131951
(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
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-[2-(methylsulfonylmethyl)-4-pyridinyl]-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131833
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
CID 164967729
CID 164967729
(6aR,7R,10aS)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 142378227
(6aR,7R,10aR)-4-(4-fluorophenyl)-8-hydroxy-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 135132087
CID 159203723
CID 159203723
(6aR,7R,10aR)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-8-hydroxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 135131910
(6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 142378155

Frequently Asked Questions

What is the IUPAC name of CID 165020744?
The IUPAC name of CID 165020744 (CID 165020744) is not available.
What is the SMILES notation for CID 165020744?
The canonical SMILES for CID 165020744 is Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1.Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)CC(C#N)=C(O)[C@H](C)[C@H]2CC3)ccn1.Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)ccn1.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H].
What is the InChIKey of CID 165020744?
The InChIKey is LCTRLJIZCUMADW-VPOHARCNSA-N. The full InChI is InChI=1S/2C27H25FN4O.C27H23FN4O.26H2/c1-15-12-17(10-11-29-15)26-31-23(19-6-4-5-7-22(19)28)20-8-9-21-16(2)24-18(14-30-33-24)13-27(21,3)25(20)32-26;2*1-15-12-17(10-11-30-15)26-31-23(19-6-4-5-7-22(19)28)20-8-9-21-16(2)24(33)18(14-29)13-27(21,3)25(20)32-26;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-7,10-12,14,16,21H,8-9,13H2,1-3H3;4-7,10-12,16,21,33H,8-9,13H2,1-3H3;4-7,10-13,16,21H,8-9H2,1-3H3;26*1H/t3*16-,21-,27-;;;;;;;;;;;;;;;;;;;;;;;;;;/m111........................../s1/i;;;25*1+2T;1+2.
What are the key properties of CID 165020744?
CID 165020744 has a molecular weight of 1474.38 g/mol, XLogP of 23.21, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165020744 is sourced from PubChem (CID 165020744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).