[4-[(1S)-2,2-difluorocyclopropyl]oxycyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone

C26H30F2N4O3 — CID 121389492

IUPAC[4-[(1S)-2,2-difluorocyclopropyl]oxycyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
SMILESO=C(C1CCC(O[C@H]2CC2(F)F)CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C26H30F2N4O3/c27-26(28)15-23(26)35-20-6-3-17(4-7-20)25(33)32-16-18-2-1-9-29-24(18)30-21-8-5-19(14-22(21)32)31-10-12-34-13-11-31/h1-2,5,8-9,14,17,20,23H,3-4,6-7,10-13,15-16H2,(H,29,30)/t17?,20?,23-/m0/s1
InChIKeyLIIFNYUUQSHLDI-MLFGXNJISA-N
MW484.55 g/mol
LogP4.49
Rot. Bonds4

About [4-[(1S)-2,2-difluorocyclopropyl]oxycyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone

[4-[(1S)-2,2-difluorocyclopropyl]oxycyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone (PubChem CID 121389492) has the molecular formula C26H30F2N4O3 and a molecular weight of 484.55 g/mol. Its IUPAC name is [4-[(1S)-2,2-difluorocyclopropyl]oxycyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone.

Molecular Properties

Compound Name[4-[(1S)-2,2-difluorocyclopropyl]oxycyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
PubChem CID121389492
Molecular FormulaC26H30F2N4O3
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC Name[4-[(1S)-2,2-difluorocyclopropyl]oxycyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone
SMILESO=C(C1CCC(O[C@H]2CC2(F)F)CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C26H30F2N4O3/c27-26(28)15-23(26)35-20-6-3-17(4-7-20)25(33)32-16-18-2-1-9-29-24(18)30-21-8-5-19(14-22(21)32)31-10-12-34-13-11-31/h1-2,5,8-9,14,17,20,23H,3-4,6-7,10-13,15-16H2,(H,29,30)/t17?,20?,23-/m0/s1
InChIKeyLIIFNYUUQSHLDI-MLFGXNJISA-N
XLogP4.49
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-2,2-difluorocyclopropyl]oxycyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The IUPAC name of [4-[(1S)-2,2-difluorocyclopropyl]oxycyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone (CID 121389492) is [4-[(1S)-2,2-difluorocyclopropyl]oxycyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone.
What is the SMILES notation for [4-[(1S)-2,2-difluorocyclopropyl]oxycyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The canonical SMILES for [4-[(1S)-2,2-difluorocyclopropyl]oxycyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone is O=C(C1CCC(O[C@H]2CC2(F)F)CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21.
What is the InChIKey of [4-[(1S)-2,2-difluorocyclopropyl]oxycyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
The InChIKey is LIIFNYUUQSHLDI-MLFGXNJISA-N. The full InChI is InChI=1S/C26H30F2N4O3/c27-26(28)15-23(26)35-20-6-3-17(4-7-20)25(33)32-16-18-2-1-9-29-24(18)30-21-8-5-19(14-22(21)32)31-10-12-34-13-11-31/h1-2,5,8-9,14,17,20,23H,3-4,6-7,10-13,15-16H2,(H,29,30)/t17?,20?,23-/m0/s1.
What are the key properties of [4-[(1S)-2,2-difluorocyclopropyl]oxycyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone?
[4-[(1S)-2,2-difluorocyclopropyl]oxycyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone has a molecular weight of 484.55 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-2,2-difluorocyclopropyl]oxycyclohexyl]-(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)methanone is sourced from PubChem (CID 121389492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).