[8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone

C26H33N5O3 — CID 166627965

IUPAC[8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
SMILESCC(C)OC1CCC(C(=O)N2Cc3cncnc3Nc3ccc(N4C[C@@H]5C[C@H]4CO5)cc32)CC1
InChIInChI=1S/C26H33N5O3/c1-16(2)34-21-6-3-17(4-7-21)26(32)31-12-18-11-27-15-28-25(18)29-23-8-5-19(10-24(23)31)30-13-22-9-20(30)14-33-22/h5,8,10-11,15-17,20-22H,3-4,6-7,9,12-14H2,1-2H3,(H,27,28,29)/t17?,20-,21?,22-/m0/s1
InChIKeyVFPFQRUMTLFESI-DZPQHKDMSA-N
MW463.58 g/mol
LogP4.03
Rot. Bonds4

About [8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone

[8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (PubChem CID 166627965) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is [8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.

Molecular Properties

Compound Name[8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
PubChem CID166627965
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name[8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
SMILESCC(C)OC1CCC(C(=O)N2Cc3cncnc3Nc3ccc(N4C[C@@H]5C[C@H]4CO5)cc32)CC1
InChIInChI=1S/C26H33N5O3/c1-16(2)34-21-6-3-17(4-7-21)26(32)31-12-18-11-27-15-28-25(18)29-23-8-5-19(10-24(23)31)30-13-22-9-20(30)14-33-22/h5,8,10-11,15-17,20-22H,3-4,6-7,9,12-14H2,1-2H3,(H,27,28,29)/t17?,20-,21?,22-/m0/s1
InChIKeyVFPFQRUMTLFESI-DZPQHKDMSA-N
XLogP4.03
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The IUPAC name of [8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (CID 166627965) is [8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.
What is the SMILES notation for [8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The canonical SMILES for [8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is CC(C)OC1CCC(C(=O)N2Cc3cncnc3Nc3ccc(N4C[C@@H]5C[C@H]4CO5)cc32)CC1.
What is the InChIKey of [8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
The InChIKey is VFPFQRUMTLFESI-DZPQHKDMSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-16(2)34-21-6-3-17(4-7-21)26(32)31-12-18-11-27-15-28-25(18)29-23-8-5-19(10-24(23)31)30-13-22-9-20(30)14-33-22/h5,8,10-11,15-17,20-22H,3-4,6-7,9,12-14H2,1-2H3,(H,27,28,29)/t17?,20-,21?,22-/m0/s1.
What are the key properties of [8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?
[8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone has a molecular weight of 463.58 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-5,11-dihydropyrimido[5,4-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is sourced from PubChem (CID 166627965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).